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3d molecular generation

4 papers

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Co-occurring keywords · papers mentioning both

diffusion model (3) molecular conformer optimization (1) diffusion-based generative model (1) geometric diffusion (1) pretraining phase (1) out-of-distribution molecule (1) protein binding (1) reaction center identification (1) graph neural network (1) equivariant network (1)

Papers

BindGPT: A Scalable Framework for 3D Molecular Design via Language Modeling and Reinforcement Learning AAAI 2025 Enhancing Generalizability in Molecular Conformation Generation with METRIZATION-Informed Geometric Diffusion Pretraining AAAI 2025 GDiffRetro: Retrosynthesis Prediction with Dual Graph Enhanced Molecular Representation and Diffusion Generation AAAI 2025 DiSCO: Diffusion Schrödinger Bridge for Molecular Conformer Optimization AAAI 2024